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MMsINC code: MMs01677195

Type: Neutral
Formula: C₂₁H₂₆N₃O₃+

SMILES:

O1CCCC1COc1ccc(cc1)C(=O)N1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C21H25N3O3/c25-21(24-13-11-23(12-14-24)20-5-1-2-10-22-20)17-6-8-18(9-7-17)27-16-19-4-3-15-26-19/h1-2,5-10,19H,3-4,11-16H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.462 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -3.06974	SlogP: 2.0209	Reactive groups: 0

Topological Properties
Globularity: 0.0378303	Sterimol/B1: 2.40826	Sterimol/B2: 3.63517	Sterimol/B3: 3.86653
Sterimol/B4: 7.58654	Sterimol/L: 21.1603

Surface and Volume Properties
Accessible surface: 673.795	Positive charged surface: 505.066	Negative charged surface: 168.729	Volume: 366
Hydrophobic surface: 567.405	Hydrophilic surface: 106.39

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01677196
ENAMINE-ZINC06582573